Summary: An ab initio study of the relative stabilities
and equations of state of Fe3S polymorphs
P. MARTIN
1
, L. VOC ADLO
2
, D. ALFE` 2,3
AND G. D. PRICE
2
1
Department of Physics, University of Cambridge, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK
2
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, UK
3
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK
ABSTRACT
An investigation of the relative stabilities and equations of state of possible Fe3S polymorphs was
conducted using first-principles pseudopotential calculations. These calculations were based on density
functional theory and performed using ultrasoft Vanderbilt pseudopotentials within the generalized
gradient approximation. In accord with experiment, we found that the tetragonal Fe3P-type polymorph